RQA
Summary
| Name: | 5'-O-sulfocytidine |
| Formula: | C9 H13 N3 O8 S |
| Formal charge: | 0 |
| Formula weight: | 323.28 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5'-O-sulfocytidine |
| OpenEye OEToolkits | 2.0.7 | [(2~{R},3~{S},4~{R},5~{R})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen sulfate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C1(N=C(N)C=CN1C2C(O)C(C(COS(=O)(=O)O)O2)O)=O |
| InChI | InChI | 1.03 | InChI=1S/C9H13N3O8S/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H,16,17,18)/t4-,6-,7-,8-/m1/s1 |
| InChIKey | InChI | 1.03 | GSRRMZKNGWBOAT-XVFCMESISA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO[S](O)(=O)=O)[C@@H](O)[C@H]2O |
| SMILES | CACTVS | 3.385 | NC1=NC(=O)N(C=C1)[CH]2O[CH](CO[S](O)(=O)=O)[CH](O)[CH]2O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COS(=O)(=O)O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | C1=CN(C(=O)N=C1N)C2C(C(C(O2)COS(=O)(=O)O)O)O |
